N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 766571
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C22H29NO4/c1-26-17-8-6-16(7-9-17)21(10-2-3-11-21)15-23-20(25)18-14-19(24)27-22(18)12-4-5-13-22/h6-9,18H,2-5,10-15H2,1H3,(H,23,25)
• InChIKey: QFYCKIVGHRVATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.528228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2472553
• LogD (pH = 7.4): 3.2472556
• Log P: 3.2472556
• 摩尔折射率: 101.516 cm^3
• 极化性: 40.26004 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5